tert-butyl 2-[2-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[4-[6-(1,2,4-triazin-5-yl)-2-pyridinyl]butyl]amino]acetate

C36H60N8O6 — CID 155330285

IUPACtert-butyl 2-[2-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[4-[6-(1,2,4-triazin-5-yl)-2-pyridinyl]butyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCN)CCN(CCN(CCCCc1cccc(-c2cnncn2)n1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C36H60N8O6/c1-34(2,3)48-31(45)24-42(17-11-10-13-28-14-12-15-29(41-28)30-23-39-40-27-38-30)19-21-44(26-33(47)50-36(7,8)9)22-20-43(18-16-37)25-32(46)49-35(4,5)6/h12,14-15,23,27H,10-11,13,16-22,24-26,37H2,1-9H3
InChIKeySVEMISVOVPYQGF-UHFFFAOYSA-N
MW700.93 g/mol
LogP3.15
Rot. Bonds20

About tert-butyl 2-[2-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[4-[6-(1,2,4-triazin-5-yl)-2-pyridinyl]butyl]amino]acetate

tert-butyl 2-[2-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[4-[6-(1,2,4-triazin-5-yl)-2-pyridinyl]butyl]amino]acetate (PubChem CID 155330285) has the molecular formula C36H60N8O6 and a molecular weight of 700.93 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[4-[6-(1,2,4-triazin-5-yl)-2-pyridinyl]butyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[4-[6-(1,2,4-triazin-5-yl)-2-pyridinyl]butyl]amino]acetate
PubChem CID155330285
Molecular FormulaC36H60N8O6
Molecular Weight700.93 g/mol
Exact Mass700.46
IUPAC Nametert-butyl 2-[2-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[4-[6-(1,2,4-triazin-5-yl)-2-pyridinyl]butyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCN)CCN(CCN(CCCCc1cccc(-c2cnncn2)n1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C36H60N8O6/c1-34(2,3)48-31(45)24-42(17-11-10-13-28-14-12-15-29(41-28)30-23-39-40-27-38-30)19-21-44(26-33(47)50-36(7,8)9)22-20-43(18-16-37)25-32(46)49-35(4,5)6/h12,14-15,23,27H,10-11,13,16-22,24-26,37H2,1-9H3
InChIKeySVEMISVOVPYQGF-UHFFFAOYSA-N
XLogP3.15
TPSA166.20 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.93
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[4-[6-(1,2,4-triazin-5-yl)-2-pyridinyl]butyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[4-[6-(1,2,4-triazin-5-yl)-2-pyridinyl]butyl]amino]acetate?
The IUPAC name of tert-butyl 2-[2-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[4-[6-(1,2,4-triazin-5-yl)-2-pyridinyl]butyl]amino]acetate (CID 155330285) is tert-butyl 2-[2-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[4-[6-(1,2,4-triazin-5-yl)-2-pyridinyl]butyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[4-[6-(1,2,4-triazin-5-yl)-2-pyridinyl]butyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[4-[6-(1,2,4-triazin-5-yl)-2-pyridinyl]butyl]amino]acetate is CC(C)(C)OC(=O)CN(CCN)CCN(CCN(CCCCc1cccc(-c2cnncn2)n1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[4-[6-(1,2,4-triazin-5-yl)-2-pyridinyl]butyl]amino]acetate?
The InChIKey is SVEMISVOVPYQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N8O6/c1-34(2,3)48-31(45)24-42(17-11-10-13-28-14-12-15-29(41-28)30-23-39-40-27-38-30)19-21-44(26-33(47)50-36(7,8)9)22-20-43(18-16-37)25-32(46)49-35(4,5)6/h12,14-15,23,27H,10-11,13,16-22,24-26,37H2,1-9H3.
What are the key properties of tert-butyl 2-[2-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[4-[6-(1,2,4-triazin-5-yl)-2-pyridinyl]butyl]amino]acetate?
tert-butyl 2-[2-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[4-[6-(1,2,4-triazin-5-yl)-2-pyridinyl]butyl]amino]acetate has a molecular weight of 700.93 g/mol, XLogP of 3.15, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[4-[6-(1,2,4-triazin-5-yl)-2-pyridinyl]butyl]amino]acetate is sourced from PubChem (CID 155330285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).